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Phys. Rev. B 73, 115410 (2006) [8 pages]

Bulk and surface properties of metals by full-charge-density screened Korringa-Kohn-Rostoker calculations

J. Zabloudil,1 R. Hammerling,1 L. Szunyogh,1,2 and P. Weinberger1
1Center for Computational Material Science, Vienna University of Technology, Getreidemarkt 9/134, A-1060 Vienna, Austria
2Department of Theoretical Physics and Center for Applied Mathematics and Computational Physics, Budapest University of Technology and Economics, Budafoki út 8, H-1521 Budapest, Hungary
Received 26 July 2005; revised 19 January 2006; published 14 March 2006

The full-charge-density screened Korringa-Kohn-Rostoker method is described and applied to calculate bulk and surface energies of transition metals. It is demonstrated that due to a truncated angular momentum expansion of the shape functions, the otherwise ultimate freedom of adding a constant to the potential in all space leads, in particular close to the cell boundaries, to potentials of fairly different shapes. Thus a dependence on this constant potential shift emerges for the calculated bulk total energies, equilibrium volumes, and bulk moduli, as well as for the surface energies and the work functions. A reasonable choice for the constant shift seems to set the bulk potential at the muffin-tin radius to zero. By making this choice the calculations give results that are in very good agreement to those calculated by other full-charge-density or full-potential methods.

©2006 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevB.73.115410
DOI: 10.1103/PhysRevB.73.115410
PACS: 71.15.Ap; 71.15.Nc
  • 71.15.Ap
    Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.) (condensed matter electronic structure)
  • 71.15.Nc
    Total energy and cohesive energy calculations (condensed matter)
  • YEAR: 2006
KEYWORDS: surface energy, transition metals, KKR calculations, total energy, elastic moduli, work function

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